2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride

C19H33ClN4O5 — CID 70111137

IUPAC2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
SMILESCC(=O)NC(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O.Cl
InChIInChI=1S/C19H32N4O5.ClH/c1-13(24)22-16(19(27)28)11-21-18(26)15-3-2-10-23(12-15)17(25)5-4-14-6-8-20-9-7-14;/h14-16,20H,2-12H2,1H3,(H,21,26)(H,22,24)(H,27,28);1H/t15-,16?;/m1./s1
InChIKeyPDSBBSIOPKXDRM-PGZQCDFOSA-N
MW432.95 g/mol
LogP0.13
Rot. Bonds8

About 2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride

2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride (PubChem CID 70111137) has the molecular formula C19H33ClN4O5 and a molecular weight of 432.95 g/mol. Its IUPAC name is 2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
PubChem CID70111137
Molecular FormulaC19H33ClN4O5
Molecular Weight432.95 g/mol
Exact Mass432.21
IUPAC Name2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
SMILESCC(=O)NC(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O.Cl
InChIInChI=1S/C19H32N4O5.ClH/c1-13(24)22-16(19(27)28)11-21-18(26)15-3-2-10-23(12-15)17(25)5-4-14-6-8-20-9-7-14;/h14-16,20H,2-12H2,1H3,(H,21,26)(H,22,24)(H,27,28);1H/t15-,16?;/m1./s1
InChIKeyPDSBBSIOPKXDRM-PGZQCDFOSA-N
XLogP0.13
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride with MolForge

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Related Compounds

2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
CID 67534430
(2R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propanoylamino)propanoic acid
CID 58942672
(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 139965517
methyl (2R)-2-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 67778002
(2S)-2-amino-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 58942662
(2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18734728
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823
(2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid
CID 70111505
(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 86584072
2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 70110829
(3S)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carboxylic acid
CID 81125925
(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110646

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride (CID 70111137) is 2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride is CC(=O)NC(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O.Cl.
What is the InChIKey of 2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride?
The InChIKey is PDSBBSIOPKXDRM-PGZQCDFOSA-N. The full InChI is InChI=1S/C19H32N4O5.ClH/c1-13(24)22-16(19(27)28)11-21-18(26)15-3-2-10-23(12-15)17(25)5-4-14-6-8-20-9-7-14;/h14-16,20H,2-12H2,1H3,(H,21,26)(H,22,24)(H,27,28);1H/t15-,16?;/m1./s1.
What are the key properties of 2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride?
2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 70111137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).